1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine

C22H38FN5 — CID 111624878

IUPAC1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CC(C)(C)c1cccc(F)c1)NCC(C)CN1CCN(C)CC1
InChIInChI=1S/C22H38FN5/c1-6-24-21(25-15-18(2)16-28-12-10-27(5)11-13-28)26-17-22(3,4)19-8-7-9-20(23)14-19/h7-9,14,18H,6,10-13,15-17H2,1-5H3,(H2,24,25,26)
InChIKeyZQIIDPHRUINGCY-UHFFFAOYSA-N
MW391.58 g/mol
LogP2.54
Rot. Bonds8

About 1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine

1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine (PubChem CID 111624878) has the molecular formula C22H38FN5 and a molecular weight of 391.58 g/mol. Its IUPAC name is 1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
PubChem CID111624878
Molecular FormulaC22H38FN5
Molecular Weight391.58 g/mol
Exact Mass391.31
IUPAC Name1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CC(C)(C)c1cccc(F)c1)NCC(C)CN1CCN(C)CC1
InChIInChI=1S/C22H38FN5/c1-6-24-21(25-15-18(2)16-28-12-10-27(5)11-13-28)26-17-22(3,4)19-8-7-9-20(23)14-19/h7-9,14,18H,6,10-13,15-17H2,1-5H3,(H2,24,25,26)
InChIKeyZQIIDPHRUINGCY-UHFFFAOYSA-N
XLogP2.54
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.58
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-2-(2-methyl-2-phenylpropyl)guanidine
CID 111948667
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
CID 111625465
1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide
CID 111876652
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111681567
1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111625037
1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-prop-2-enylguanidine
CID 111624782
1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111259953
1-(2-ethoxyethyl)-3-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine
CID 111625670
1-[4-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111625685
1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111678342
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111640221
1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111624903

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine (CID 111624878) is 1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine is CCN/C(=N\CC(C)(C)c1cccc(F)c1)NCC(C)CN1CCN(C)CC1.
What is the InChIKey of 1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine?
The InChIKey is ZQIIDPHRUINGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38FN5/c1-6-24-21(25-15-18(2)16-28-12-10-27(5)11-13-28)26-17-22(3,4)19-8-7-9-20(23)14-19/h7-9,14,18H,6,10-13,15-17H2,1-5H3,(H2,24,25,26).
What are the key properties of 1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine?
1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine has a molecular weight of 391.58 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111624878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).